MMsINC Database Search


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MMsINC code: MMs02094303

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(Nc1ccccc1-c1ccccc1)N

InChI:

InChI=1/C13H12N2S/c14-13(16)15-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H3,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8987 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -4.99563	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0773688	Sterimol/B1: 2.81171	Sterimol/B2: 3.15123	Sterimol/B3: 5.26886
Sterimol/B4: 5.49235	Sterimol/L: 11.8315

Surface and Volume Properties
Accessible surface: 431.357	Positive charged surface: 229.504	Negative charged surface: 198.331	Volume: 223.125
Hydrophobic surface: 298.481	Hydrophilic surface: 132.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.